Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -832.500281 |
Energy at 298.15K | -832.501757 |
HF Energy | -831.968923 |
Nuclear repulsion energy | 266.440150 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 654 | 614 | 37.34 | |||
2 | A' | 588 | 551 | 34.37 | |||
3 | A' | 478 | 449 | 2.11 | |||
4 | A' | 344 | 323 | 41.76 | |||
5 | A' | 258 | 242 | 11.07 | |||
6 | A' | 150 | 140 | 1.25 | |||
7 | A" | 730 | 685 | 286.81 | |||
8 | A" | 365 | 342 | 1.64 | |||
9 | A" | 314 | 294 | 0.69 |
A | B | C |
---|---|---|
0.18019 | 0.11530 | 0.08408 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.204 | -0.288 | 0.000 |
O2 | -1.365 | -0.904 | 0.000 |
F3 | 0.276 | 1.484 | 0.000 |
F4 | 0.276 | -0.069 | 1.825 |
F5 | 0.276 | -0.069 | -1.825 |
Cl1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Cl1 | 1.6856 | 1.7732 | 1.8396 | 1.8396 | O2 | 1.6856 | 2.8972 | 2.5926 | 2.5926 | F3 | 1.7732 | 2.8972 | 2.3961 | 2.3961 | F4 | 1.8396 | 2.5926 | 2.3961 | 3.6502 | F5 | 1.8396 | 2.5926 | 2.3961 | 3.6502 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | F3 | 113.759 | O2 | Cl1 | F4 | 94.585 | |
O2 | Cl1 | F5 | 94.585 | F3 | Cl1 | F4 | 83.068 | |
F3 | Cl1 | F5 | 83.068 | F4 | Cl1 | F5 | 165.587 |